Structure of PDB 6tu4 Chain B Binding Site BS01

Receptor Information
>6tu4 Chain B (length=372) Species: 36329 (Plasmodium falciparum 3D7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVQALVVDNGSGNVKAGVAGDDAPRSVFPSIVGRPKNPGIMVGMEEKDAF
VGDEAQTKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRAAPEEHPV
LLTEAPLNPKGNRERMTQIMFESFNVPAMYVAIQAVLSLYSSGRTTGIVL
DSGDGVSHTVPIYEGYALPHAIMRLDLAGRDLTEYLMKILHERGYGFSTS
AEKEIVRDIKEKLCYIALNFDEEMKTSEQSSDIEKSYELPDGNIITVGNE
RFRCPEALFQPSFLGKEAAGIHTTTFNSIKKCDVDIRKDLYGNIVLSGGT
TMYEGIGERLTRDITTLAPSTMKIKVVAPPERKYSVWIGGSILSSLSTFQ
QMWITKEEYDESGPSIVHRKCF
Ligand information
Ligand ID9UE
InChIInChI=1S/C36H45BrN4O6/c1-20-15-21(2)17-23(4)47-32(43)19-30(25-11-13-26(42)14-12-25)40-35(45)31(18-28-27-9-7-8-10-29(27)39-33(28)37)41(6)36(46)24(5)38-34(44)22(3)16-20/h7-15,21-24,30-31,39,42H,16-19H2,1-6H3,(H,38,44)(H,40,45)/b20-15+/t21-,22-,23-,24-,30+,31+/m0/s1
InChIKeyGQWYWHOHRVVHAP-DHKPLNAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CC(OC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(CC(=C1)C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C
CACTVS 3.385C[CH]1C[CH](C)C=C(C)C[CH](C)C(=O)N[CH](C)C(=O)N(C)[CH](Cc2c(Br)[nH]c3ccccc23)C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4
OpenEye OEToolkits 2.0.6C[C@@H]\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/C)C)C)C)Cc2c3ccccc3[nH]c2Br)c4ccc(cc4)O)C
CACTVS 3.385C[C@H]1C[C@@H](C)\C=C(/C)C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c4ccc(O)cc4
FormulaC36 H45 Br N4 O6
NameJasplakinolide
ChEMBLCHEMBL257166
DrugBank
ZINCZINC000028108899
PDB chain6tu4 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6tu4 High-resolution structures of malaria parasite actomyosin and actin filaments.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H195 G198 Y199 G200 L243
Binding residue
(residue number reindexed from 1)		H191 G194 Y195 G196 L239
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005200 structural constituent of cytoskeleton
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
GO:0016887 ATP hydrolysis activity
Biological Process
GO:0007010 cytoskeleton organization
GO:0009665 plastid inheritance
GO:0020014 schizogony
GO:0070360 symbiont-mediated actin polymerization-dependent cell-to-cell migration in host
GO:0085017 entry into host cell by a symbiont-containing vacuole
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0005884 actin filament
GO:0015629 actin cytoskeleton

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6tu4, PDBe:6tu4, PDBj:6tu4
PDBsum6tu4
PubMed35377914
UniProtQ8I4X0|ACT1_PLAF7 Actin-1 (Gene Name=ACT1)

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